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CAS 127169-17-9 2-BENZYLISOINDOLINE-4-CARBOXYLICACID molecular structure lightbox
CAS RN: 127169-17-9

2-BENZYLISOINDOLINE-4-CARBOXYLICACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251113 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-034669
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 127169-17-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

127169-17-9 / 2-benzyl-1,3-dihydroisoindole-4-carboxylic acid

Standard CAS: 127169-17-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127169-17-9
Multi CAS
No
Molecular Formula
C16H15NO2
Molecular Weight
253.290000
Exact Mass
253.110279
SMILES
C1C2=C(CN1CC3=CC=CC=C3)C(=CC=C2)C(=O)O
InChI
InChI=1S/C16H15NO2/c18-16(19)14-8-4-7-13-10-17(11-15(13)14)9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,18,19)
InChIKey
FCHOYDWTQYAPDZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.79
TPSA
40.54

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
0.1
Consensus LogP
1.85
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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